Structure of PDB 8pmk Chain E Binding Site BS01

Receptor Information
>8pmk Chain E (length=502) Species: 96773 (Thauera chlorobenzoica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AERVGEKDLRAALEWFRSKGYLVETNKEVNPDLEITGLQKIFDGSLPMLF
NNVKDMPHARAITNLFGDIRVVEELFGWENSLDRVKKVARAIDHPLKPVI
IGQDEAPVQEEVLTTDLDVNKWLTAIRHTPLETEMTIGSGISCVVGPYFD
GGSHIGYNRMNFRWGNVGTFQISPGSHMWQVMTEHYKDDEPIPLTMCFGV
PPSCTYVAGAGFDYAILPKGCDEIGIAGAIQGSPVRLVKCRTIDAYTLAD
AEYVLEGYLHPRDKRYETAESEAADIQGRFHFHPEWAGYMGKAYKAPTFH
VTAITMRRRESKPIIFPLGVHTADDANIDTSVRESAIFALCERLQPGIVQ
NVHIPYCMTDWGGCIIQVKKRNQIEEGWQRNFLAAILACSQGMRLAIAVS
EDVDIYSMDDIMWCLTTRVNPQTDILNPLPGGRGQTFMPSNTQFEGGMGI
DATVPYGYESDFHRPVYGVDLVKPENFFDAKDIDKMKSRMAGWVLSLART
GR
Ligand information
Ligand IDBYN
InChIInChI=1S/C22H31N4O10P/c1-9-5-11-16-15(10(9)2)22(3,4)6-14(29)26(16)17-19(23-21(32)24-20(17)31)25(11)7-12(27)18(30)13(28)8-36-37(33,34)35/h5,12-14,18,27-30H,6-8H2,1-4H3,(H2,33,34,35)(H2,23,24,31,32)/t12-,13+,14+,18-/m0/s1
InChIKeyBDNVCRCOZIAGID-LWGWVAHUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=O)O)O)(C)C
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](O)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
OpenEye OEToolkits 2.0.6Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)O)(C)C
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@H](O)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
FormulaC22 H31 N4 O10 P
Namehydroxylated prenyl-FMN
ChEMBL
DrugBank
ZINC
PDB chain8pmk Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8pmk Active Pcd complex with prFMN bound
Resolution2.43 Å
Binding residue
(original residue number in PDB)		G150 H166 Y169 N170 R171 Q183 S185 H189 A220 G221 A222 G223 Y226 H295 L330 D337 D341 W373
Binding residue
(residue number reindexed from 1)		G138 H154 Y157 N158 R159 Q171 S173 H177 A208 G209 A210 G211 Y214 H283 L318 D325 D329 W361
Annotation score1
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity
Biological Process
GO:0033494 ferulate metabolic process
GO:0046281 cinnamic acid catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8pmk, PDBe:8pmk, PDBj:8pmk
PDBsum8pmk
PubMed
UniProtA0A193DUB4

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